[QE-users] pw.x Bands Calculation not Converging for Ba4Sn9Bi3

[Stephen Zhang]

Hi everyone,

The compound Ba4Sn9Bi3 is rather complex, with 32 atoms in the unit cell.
I've tried a couple ways to make the calculation converge, setting the
mixing_beta = 0.2, decreasing the k point count to just 6 total k-points,
as well as increasing the degauss value, degauss = 0.1, but to no avail. If
anyone has any input on how to approach this problem, please let me know?
Thank you everyone so much!

Here is the input file below:

&control
    calculation = 'bands'
    prefix = 'BaSnBi'
    restart_mode='from_scratch'
    outdir = './outdir'
    pseudo_dir = '/home/stephen/qe-6.5/SSSP_precision_pseudos'
/
&system
    ibrav=4, celldm(1) =13.891678598121974, celldm(3) = 3.110345010544163,
    nat=32, ntyp=3,
    ecutwfc= 30,
    ecutrho = 300
    occupations = 'smearing', degauss = 0.1, smearing = 'marzari-vanderbilt'
/
&electrons
    mixing_beta = 0.2,
    conv_thr=1e-9,
/
ATOMIC_SPECIES
 Ba  137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF
 Sn  118.71 Sn.pbe-dn-kjpaw_psl.1.0.0.UPF
 Bi  208.9804 Bi.pbe-dn-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS crystal
 Ba 0.333333 0.666667 0.134175
 Ba 0.666667 0.333333 0.865825
 Ba 0.666667 0.333333 0.634175
 Ba 0.333333 0.666667 0.365825
 Ba 0 0 0
 Ba 0 0 0.5
 Ba 0 0 0.25
 Ba 0 0 0.75
 Sn 0.192731 0.385463 0.624898
 Sn 0.807269 0.614537 0.375102
 Sn 0.614537 0.807269 0.624898
 Sn 0.807269 0.614537 0.124898
 Sn 0.385463 0.192731 0.375102
 Sn 0.192731 0.385463 0.875102
 Sn 0.192731 0.807269 0.624898
 Sn 0.385463 0.192731 0.124898
 Sn 0.807269 0.192731 0.375102
 Sn 0.614537 0.807269 0.875102
 Sn 0.807269 0.192731 0.124898
 Sn 0.192731 0.807269 0.875102
 Sn 0.528449 0.056899 0.25
 Sn 0.471551 0.943101 0.75
 Sn 0.943101 0.471551 0.25
 Sn 0.056899 0.528449 0.75
 Sn 0.528449 0.471551 0.25
 Sn 0.471551 0.528449 0.75
 Bi 0.5 0.0 0.0
 Bi 0.0 0.5 0.0
 Bi 0.5 0.0 0.5
 Bi 0.5 0.5 0.0
 Bi 0.0 0.5 0.5
 Bi 0.5 0.5 0.5

K_POINTS crystal_b
2
  0.0000000000 0.0000000000 0.0000000000 3 !G
  0.5000000000 0.0000000000 0.0000000000 3 !M
  !0.3333333333 0.3333333333 0.0000000000
  !0.0000000000 0.0000000000 0.0000000000
  !0.0000000000 0.0000000000 0.5000000000
  !0.5000000000 0.0000000000 0.5000000000
  !0.3333333333 0.3333333333 0.5000000000
  !0.0000000000 0.0000000000 0.5000000000

-- 
*University of California, Berkeley*
*Department of Letter and Sciences*
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